Toltrazuril - analytical standard , CAS No.69004-03-1

CAS: 69004-03-1 Cat. No.: T114357 Formula: C₁₈H₁₄F₃N₃O₄S Peso molecolare: 425.38 Numero EC: 614-893-5 PubChem CID: 68591

QUALITÀ & PUREZZA Analytical standard

Synonyms

Toltrazuril; | Toltrazurilum (Latin) | 1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione | NCGC00263905-04 | TOLTRAZURIL [EMA EPAR VETERINARY] | DTXCID10141554 | DTXSID90219063 | TOLTRAZURIL (MART.) | BAY-VI-9142

Storage

Room temperature

Shipped In

Normal

Specifiche

Sinonimi

Toltrazuril; | Toltrazurilum (Latin) | 1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione | NCGC00263905-04 | TOLTRAZURIL [EMA EPAR VETERINARY] | DTXCID10141554 | DTXSID90219063 | TOLTRAZURIL (MART.) | BAY-VI-9142

Specifiche e purezza

analytical standard

Informazioni legali

VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Grado

Standard analitico

Nomi e identificatori

Pubchem Sid

528771909

Sorrisi canonici

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F

IUPAC Name

1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

InChIKey

OCINXEZVIIVXFU-UHFFFAOYSA-N

INCHI

1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

Isomeri SMILES

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F

PubChem CID

68591

Numero UN

3077

Peso molecolare

425.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Thiophenol ethers Phenoxy compounds Phenol ethers Triazinones Toluenes Alkylarylthioethers 1,3,5-triazines Heteroaromatic compounds Ureas Trihalomethanes Sulfenyl compounds Azacyclic compounds Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Phenol ether - Thiophenol ether - Phenoxy compound - Aryl thioether - Toluene - Triazinone - Alkylarylthioether - Triazine - 1,3,5-triazine - Heteroaromatic compound - Trihalomethane - Urea - Ether - Thioether - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Halomethane - Organic oxygen compound - Alkyl fluoride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Alkyl halide - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 425.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 425.066 Da
• Monoisotopic Mass: 425.066 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1